3-[(2S,3R)-2-methyl-5-oxo-3-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxolan-2-yl]propanoic acid
PubChem CID: 162954663
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| Topological Polar Surface Area | 163.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 564.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | 3-[(2S,3R)-2-methyl-5-oxo-3-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxolan-2-yl]propanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | -1.5 |
| Molecular Formula | C17H28O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KMOSPRQCWLIEEG-XJHOITHVSA-N |
| Fcsp3 | 0.8823529411764706 |
| Logs | -6.173 |
| Rotatable Bond Count | 7.0 |
| Logd | 5.199 |
| Compound Name | 3-[(2S,3R)-2-methyl-5-oxo-3-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxolan-2-yl]propanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 392.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 392.168 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 392.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.8847862000000004 |
| Inchi | InChI=1S/C17H28O10/c1-16(2,9-6-11(21)26-17(9,3)5-4-10(19)20)27-15-14(24)13(23)12(22)8(7-18)25-15/h8-9,12-15,18,22-24H,4-7H2,1-3H3,(H,19,20)/t8-,9-,12-,13+,14-,15+,17+/m1/s1 |
| Smiles | C[C@@]1([C@H](CC(=O)O1)C(C)(C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CCC(=O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ageratina Saltillensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dictamnus Dasycarpus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Esenbeckia Hartmanii (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Grewia Villosa (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Salta Triflora (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Salvia Polystachya (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Trifolium Montanum (Plant) Rel Props:Source_db:cmaup_ingredients